Drug Information| Drug ID: | NPD196 |
| Drug Name: | BAY-86-9596 |
| Molecular Formula: | C10H12FNO3 |
| Canonical SMILES: | [18F]COc1ccc(cc1)C[C@H](C(=O)O)N |
| Standard InCHI: | "InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1" |
| Standard InCHIKey: | GEBHVOHKNWLITQ-DEVVULMSSA-N |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD196Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Intermediate Similarity | 0.7368 | NPC326079 |
| Remote Similarity | 0.587 | NPC220547 |
| Remote Similarity | 0.587 | NPC612031 |
| Remote Similarity | 0.5814 | NPC323302 |
| Remote Similarity | 0.5714 | NPC17760 |
| Remote Similarity | 0.5641 | NPC10781 |
| Remote Similarity | 0.5641 | NPC293628 |
| Remote Similarity | 0.5641 | NPC122493 |
| Remote Similarity | 0.5641 | NPC602629 |
| Remote Similarity | 0.5641 | NPC605924 |
| Remote Similarity | 0.5641 | NPC611640 |
| Remote Similarity | 0.5366 | NPC575371 |
| Remote Similarity | 0.5238 | NPC281686 |
| Remote Similarity | 0.5238 | NPC188867 |
| Remote Similarity | 0.5238 | NPC106551 |
| Remote Similarity | 0.5238 | NPC599843 |
| Remote Similarity | 0.5238 | NPC603535 |
| Remote Similarity | 0.5238 | NPC608317 |
| Remote Similarity | 0.5208 | NPC321772 |